Long-range magnetic order and spin-lattice coupling in delafossite CuFeO2
Long-range magnetic order and spin-lattice coupling in delafossite CuFeO2
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DOI：
10.1103/physrevb.78.052402
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发表时间：
2008-08-01
影响因子：
3.7
通讯作者：
Maignan, Antoine
中科院分区：
文献类型：
--
作者：
Eyert, Volker;Fresard, Raymond;Maignan, Antoine
通过电子结构计算研究了铜铁矿CuFeO（2）的电子和磁性。它们是使用密度泛函理论在广义梯度近似，以及新的全势增广球面波方法。计算揭示了三种不同的自旋态在铁网站。首次使用实验确定的低温晶体结构，我们发现与实验一致的长程反铁磁有序。此外，我们的计算表明，非局域相互作用所涵盖的广义梯度近似导致半导体基态。
The electronic and magnetic properties of the delafossite CuFeO(2) are investigated by means of electronic structure calculations. They are performed using density functional theory in the generalized gradient approximation, as well as the new full-potential augmented spherical wave method. The calculations reveal three different spin states at the iron sites. Using for the first time the experimentally determined low-temperature crystal structure, we find long-range antiferromagnetic ordering in agreement with experiment. In addition, our calculations show that nonlocal interactions as covered by the generalized gradient approximation lead to a semiconducting ground state.